USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (16 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 CYS C :(H bumps) USER MOD NoAdj-H: A 6 HYP H : A 6 HYP N : A 5 CYS C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -148:sc= 0.376 (180deg=0.272) USER MOD Single : A 4 HYP OD1 : rot 29:sc= 1.12 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.281 -0.112 -0.187 1.00 13.25 N ATOM 2 CA ASP A 1 2.279 0.007 -1.243 1.00 20.51 C ATOM 3 C ASP A 1 3.099 -1.275 -1.362 1.00 13.41 C ATOM 4 O ASP A 1 4.327 -1.233 -1.446 1.00 35.23 O ATOM 5 CB ASP A 1 3.203 1.194 -0.970 1.00 50.41 C ATOM 6 CG ASP A 1 4.012 1.019 0.300 1.00 14.12 C ATOM 7 OD1 ASP A 1 5.255 1.108 0.229 1.00 5.32 O ATOM 8 OD2 ASP A 1 3.401 0.794 1.366 1.00 73.45 O ATOM 0 H1 ASP A 1 0.440 0.446 -0.439 1.00 13.25 H new ATOM 0 H2 ASP A 1 1.013 -1.110 -0.074 1.00 13.25 H new ATOM 0 H3 ASP A 1 1.677 0.244 0.707 1.00 13.25 H new ATOM 0 HA ASP A 1 1.757 0.173 -2.185 1.00 20.51 H new ATOM 0 HB2 ASP A 1 3.881 1.324 -1.814 1.00 50.41 H new ATOM 0 HB3 ASP A 1 2.608 2.104 -0.895 1.00 50.41 H new ATOM 13 N CYS A 2 2.412 -2.412 -1.368 1.00 32.04 N ATOM 14 CA CYS A 2 3.075 -3.706 -1.474 1.00 50.15 C ATOM 15 C CYS A 2 2.086 -4.792 -1.889 1.00 12.42 C ATOM 16 O CYS A 2 0.922 -4.510 -2.175 1.00 52.02 O ATOM 17 CB CYS A 2 3.730 -4.078 -0.143 1.00 32.41 C ATOM 18 SG CYS A 2 2.832 -3.473 1.322 1.00 21.22 S ATOM 0 H CYS A 2 1.396 -2.464 -1.301 1.00 32.04 H new ATOM 0 HA CYS A 2 3.846 -3.629 -2.241 1.00 50.15 H new ATOM 0 HB2 CYS A 2 3.814 -5.163 -0.082 1.00 32.41 H new ATOM 0 HB3 CYS A 2 4.744 -3.679 -0.125 1.00 32.41 H new ATOM 23 N CYS A 3 2.557 -6.034 -1.918 1.00 42.41 N ATOM 24 CA CYS A 3 1.716 -7.162 -2.297 1.00 62.50 C ATOM 25 C CYS A 3 1.795 -8.274 -1.254 1.00 44.04 C ATOM 26 O CYS A 3 2.631 -9.178 -1.316 1.00 65.51 O ATOM 27 CB CYS A 3 2.136 -7.701 -3.666 1.00 21.41 C ATOM 28 SG CYS A 3 1.321 -6.877 -5.071 1.00 62.24 S ATOM 0 H CYS A 3 3.517 -6.285 -1.683 1.00 42.41 H new ATOM 0 HA CYS A 3 0.685 -6.812 -2.352 1.00 62.50 H new ATOM 0 HB2 CYS A 3 3.215 -7.593 -3.772 1.00 21.41 H new ATOM 0 HB3 CYS A 3 1.917 -8.768 -3.707 1.00 21.41 H new HETATM 33 N HYP A 4 0.898 -8.215 -0.256 1.00 71.31 N HETATM 34 CA HYP A 4 1.254 -8.512 1.129 1.00 34.24 C HETATM 35 C HYP A 4 1.397 -10.004 1.408 1.00 45.44 C HETATM 36 O HYP A 4 0.434 -10.768 1.359 1.00 74.42 O HETATM 37 CB HYP A 4 0.077 -7.945 1.914 1.00 25.32 C HETATM 38 CG HYP A 4 -0.401 -6.800 1.091 1.00 2.21 C HETATM 39 CD HYP A 4 -0.023 -7.068 -0.342 1.00 63.35 C HETATM 40 OD1 HYP A 4 0.214 -5.595 1.496 1.00 31.10 O HETATM 0 HD23 HYP A 4 0.458 -6.202 -0.797 1.00 63.35 H new HETATM 0 HD22 HYP A 4 -0.898 -7.302 -0.949 1.00 63.35 H new HETATM 0 HG HYP A 4 -1.480 -6.700 1.211 1.00 2.21 H new HETATM 0 HD1 HYP A 4 1.099 -5.789 1.870 1.00 31.10 H new HETATM 0 HB3 HYP A 4 -0.706 -8.691 2.050 1.00 25.32 H new HETATM 0 HB2 HYP A 4 0.383 -7.619 2.908 1.00 25.32 H new HETATM 0 HA HYP A 4 2.223 -8.088 1.392 1.00 34.24 H new ATOM 48 N CYS A 5 2.622 -10.404 1.732 1.00 63.14 N ATOM 49 CA CYS A 5 2.912 -11.796 2.055 1.00 13.22 C ATOM 50 C CYS A 5 2.938 -12.009 3.566 1.00 12.11 C ATOM 51 O CYS A 5 3.013 -11.071 4.364 1.00 61.43 O ATOM 52 CB CYS A 5 4.252 -12.215 1.447 1.00 54.21 C ATOM 53 SG CYS A 5 4.116 -12.952 -0.213 1.00 42.05 S ATOM 0 H CYS A 5 3.430 -9.784 1.778 1.00 63.14 H new ATOM 0 HA CYS A 5 2.120 -12.414 1.631 1.00 13.22 H new ATOM 0 HB2 CYS A 5 4.903 -11.343 1.393 1.00 54.21 H new ATOM 0 HB3 CYS A 5 4.733 -12.932 2.113 1.00 54.21 H new HETATM 58 N HYP A 6 2.874 -13.284 3.986 1.00 41.20 N HETATM 59 CA HYP A 6 2.068 -13.685 5.137 1.00 62.35 C HETATM 60 C HYP A 6 2.705 -13.325 6.473 1.00 3.10 C HETATM 61 O HYP A 6 2.149 -13.571 7.543 1.00 63.42 O HETATM 62 CB HYP A 6 1.988 -15.199 4.987 1.00 21.32 C HETATM 63 CG HYP A 6 2.054 -15.432 3.517 1.00 0.44 C HETATM 64 CD HYP A 6 2.788 -14.272 2.896 1.00 3.35 C HETATM 65 OD1 HYP A 6 0.760 -15.491 2.957 1.00 73.33 O HETATM 0 HD23 HYP A 6 2.250 -13.873 2.036 1.00 3.35 H new HETATM 0 HD22 HYP A 6 3.777 -14.567 2.545 1.00 3.35 H new HETATM 0 HG HYP A 6 2.561 -16.378 3.327 1.00 0.44 H new HETATM 0 HD1 HYP A 6 0.828 -15.643 1.991 1.00 73.33 H new HETATM 0 HB3 HYP A 6 2.810 -15.693 5.505 1.00 21.32 H new HETATM 0 HB2 HYP A 6 1.063 -15.592 5.410 1.00 21.32 H new HETATM 0 HA HYP A 6 1.104 -13.177 5.147 1.00 62.35 H new ATOM 73 N ALA A 7 3.878 -12.706 6.393 1.00 5.31 N ATOM 74 CA ALA A 7 4.594 -12.269 7.585 1.00 5.22 C ATOM 75 C ALA A 7 4.091 -10.910 8.061 1.00 31.41 C ATOM 76 O ALA A 7 3.886 -10.697 9.255 1.00 33.02 O ATOM 77 CB ALA A 7 6.090 -12.213 7.312 1.00 62.31 C ATOM 0 H ALA A 7 4.353 -12.496 5.515 1.00 5.31 H new ATOM 0 HA ALA A 7 4.407 -12.995 8.377 1.00 5.22 H new ATOM 0 HB1 ALA A 7 6.612 -11.885 8.211 1.00 62.31 H new ATOM 0 HB2 ALA A 7 6.445 -13.203 7.027 1.00 62.31 H new ATOM 0 HB3 ALA A 7 6.286 -11.510 6.502 1.00 62.31 H new ATOM 83 N GLY A 8 3.894 -9.994 7.118 1.00 3.43 N ATOM 84 CA GLY A 8 3.417 -8.667 7.462 1.00 42.22 C ATOM 85 C GLY A 8 4.546 -7.716 7.805 1.00 3.43 C ATOM 86 O GLY A 8 4.446 -6.512 7.570 1.00 11.12 O ATOM 0 H GLY A 8 4.056 -10.147 6.123 1.00 3.43 H new ATOM 0 HA2 GLY A 8 2.846 -8.262 6.627 1.00 42.22 H new ATOM 0 HA3 GLY A 8 2.735 -8.738 8.310 1.00 42.22 H new ATOM 90 N ALA A 9 5.624 -8.256 8.365 1.00 34.11 N ATOM 91 CA ALA A 9 6.776 -7.447 8.741 1.00 23.24 C ATOM 92 C ALA A 9 7.458 -6.857 7.512 1.00 53.14 C ATOM 93 O ALA A 9 7.251 -5.691 7.174 1.00 33.12 O ATOM 94 CB ALA A 9 7.764 -8.278 9.547 1.00 61.44 C ATOM 0 H ALA A 9 5.723 -9.251 8.568 1.00 34.11 H new ATOM 0 HA ALA A 9 6.422 -6.622 9.359 1.00 23.24 H new ATOM 0 HB1 ALA A 9 8.620 -7.661 9.821 1.00 61.44 H new ATOM 0 HB2 ALA A 9 7.278 -8.646 10.450 1.00 61.44 H new ATOM 0 HB3 ALA A 9 8.103 -9.123 8.947 1.00 61.44 H new ATOM 100 N VAL A 10 8.272 -7.669 6.845 1.00 43.20 N ATOM 101 CA VAL A 10 8.984 -7.227 5.652 1.00 42.31 C ATOM 102 C VAL A 10 8.480 -7.953 4.410 1.00 21.52 C ATOM 103 O VAL A 10 8.932 -7.687 3.296 1.00 30.44 O ATOM 104 CB VAL A 10 10.501 -7.455 5.787 1.00 64.44 C ATOM 105 CG1 VAL A 10 10.824 -8.941 5.742 1.00 34.33 C ATOM 106 CG2 VAL A 10 11.252 -6.706 4.696 1.00 53.01 C ATOM 0 H VAL A 10 8.455 -8.637 7.111 1.00 43.20 H new ATOM 0 HA VAL A 10 8.793 -6.159 5.547 1.00 42.31 H new ATOM 0 HB VAL A 10 10.824 -7.066 6.752 1.00 64.44 H new ATOM 0 HG11 VAL A 10 11.900 -9.082 5.839 1.00 34.33 H new ATOM 0 HG12 VAL A 10 10.316 -9.449 6.562 1.00 34.33 H new ATOM 0 HG13 VAL A 10 10.487 -9.358 4.793 1.00 34.33 H new ATOM 0 HG21 VAL A 10 12.323 -6.879 4.807 1.00 53.01 H new ATOM 0 HG22 VAL A 10 10.926 -7.063 3.719 1.00 53.01 H new ATOM 0 HG23 VAL A 10 11.046 -5.639 4.779 1.00 53.01 H new ATOM 116 N ARG A 11 7.541 -8.872 4.610 1.00 74.24 N ATOM 117 CA ARG A 11 6.975 -9.638 3.506 1.00 71.52 C ATOM 118 C ARG A 11 6.065 -8.765 2.648 1.00 53.23 C ATOM 119 O ARG A 11 5.587 -9.192 1.596 1.00 63.00 O ATOM 120 CB ARG A 11 6.192 -10.840 4.039 1.00 10.53 C ATOM 121 CG ARG A 11 7.046 -12.080 4.247 1.00 11.31 C ATOM 122 CD ARG A 11 7.449 -12.707 2.922 1.00 40.12 C ATOM 123 NE ARG A 11 8.707 -12.161 2.418 1.00 75.10 N ATOM 124 CZ ARG A 11 9.902 -12.570 2.828 1.00 71.51 C ATOM 125 NH1 ARG A 11 10.002 -13.525 3.743 1.00 53.03 N ATOM 126 NH2 ARG A 11 11.001 -12.025 2.322 1.00 33.10 N ATOM 0 H ARG A 11 7.156 -9.104 5.526 1.00 74.24 H new ATOM 0 HA ARG A 11 7.797 -9.995 2.886 1.00 71.52 H new ATOM 0 HB2 ARG A 11 5.725 -10.568 4.986 1.00 10.53 H new ATOM 0 HB3 ARG A 11 5.387 -11.076 3.343 1.00 10.53 H new ATOM 0 HG2 ARG A 11 7.940 -11.817 4.813 1.00 11.31 H new ATOM 0 HG3 ARG A 11 6.494 -12.808 4.842 1.00 11.31 H new ATOM 0 HD2 ARG A 11 7.546 -13.786 3.046 1.00 40.12 H new ATOM 0 HD3 ARG A 11 6.661 -12.540 2.187 1.00 40.12 H new ATOM 0 HE ARG A 11 8.665 -11.425 1.713 1.00 75.10 H new ATOM 0 HH11 ARG A 11 9.160 -13.947 4.134 1.00 53.03 H new ATOM 0 HH12 ARG A 11 10.921 -13.837 4.056 1.00 53.03 H new ATOM 0 HH21 ARG A 11 10.928 -11.291 1.617 1.00 33.10 H new ATOM 0 HH22 ARG A 11 11.918 -12.340 2.638 1.00 33.10 H new ATOM 140 N CYS A 12 5.828 -7.539 3.104 1.00 72.43 N ATOM 141 CA CYS A 12 4.974 -6.605 2.380 1.00 64.14 C ATOM 142 C CYS A 12 5.736 -5.953 1.229 1.00 15.21 C ATOM 143 O CYS A 12 6.151 -4.797 1.322 1.00 75.51 O ATOM 144 CB CYS A 12 4.441 -5.529 3.328 1.00 71.34 C ATOM 145 SG CYS A 12 2.886 -4.757 2.776 1.00 33.34 S ATOM 0 H CYS A 12 6.216 -7.169 3.972 1.00 72.43 H new ATOM 0 HA CYS A 12 4.134 -7.164 1.967 1.00 64.14 H new ATOM 0 HB2 CYS A 12 4.285 -5.971 4.312 1.00 71.34 H new ATOM 0 HB3 CYS A 12 5.198 -4.754 3.443 1.00 71.34 H new ATOM 150 N ARG A 13 5.914 -6.701 0.146 1.00 65.34 N ATOM 151 CA ARG A 13 6.626 -6.197 -1.023 1.00 1.24 C ATOM 152 C ARG A 13 5.862 -6.517 -2.304 1.00 44.43 C ATOM 153 O ARG A 13 5.192 -7.545 -2.400 1.00 11.21 O ATOM 154 CB ARG A 13 8.031 -6.799 -1.090 1.00 11.43 C ATOM 155 CG ARG A 13 8.926 -6.385 0.067 1.00 64.22 C ATOM 156 CD ARG A 13 9.834 -7.525 0.504 1.00 51.44 C ATOM 157 NE ARG A 13 10.913 -7.762 -0.452 1.00 33.13 N ATOM 158 CZ ARG A 13 11.969 -8.525 -0.193 1.00 0.23 C ATOM 159 NH1 ARG A 13 12.087 -9.121 0.986 1.00 44.04 N ATOM 160 NH2 ARG A 13 12.909 -8.693 -1.114 1.00 4.33 N ATOM 0 H ARG A 13 5.575 -7.659 0.053 1.00 65.34 H new ATOM 0 HA ARG A 13 6.707 -5.114 -0.929 1.00 1.24 H new ATOM 0 HB2 ARG A 13 7.951 -7.886 -1.106 1.00 11.43 H new ATOM 0 HB3 ARG A 13 8.501 -6.500 -2.027 1.00 11.43 H new ATOM 0 HG2 ARG A 13 9.532 -5.528 -0.229 1.00 64.22 H new ATOM 0 HG3 ARG A 13 8.311 -6.065 0.908 1.00 64.22 H new ATOM 0 HD2 ARG A 13 10.259 -7.296 1.481 1.00 51.44 H new ATOM 0 HD3 ARG A 13 9.245 -8.435 0.618 1.00 51.44 H new ATOM 0 HE ARG A 13 10.852 -7.317 -1.368 1.00 33.13 H new ATOM 0 HH11 ARG A 13 11.366 -8.994 1.696 1.00 44.04 H new ATOM 0 HH12 ARG A 13 12.899 -9.706 1.183 1.00 44.04 H new ATOM 0 HH21 ARG A 13 12.821 -8.236 -2.022 1.00 4.33 H new ATOM 0 HH22 ARG A 13 13.720 -9.279 -0.914 1.00 4.33 H new ATOM 174 N PHE A 14 5.968 -5.628 -3.287 1.00 64.52 N ATOM 175 CA PHE A 14 5.287 -5.815 -4.563 1.00 12.12 C ATOM 176 C PHE A 14 5.849 -7.021 -5.309 1.00 24.32 C ATOM 177 O PHE A 14 5.162 -7.637 -6.123 1.00 41.33 O ATOM 178 CB PHE A 14 5.422 -4.559 -5.426 1.00 1.20 C ATOM 179 CG PHE A 14 4.568 -4.586 -6.661 1.00 44.44 C ATOM 180 CD1 PHE A 14 5.127 -4.858 -7.900 1.00 10.52 C ATOM 181 CD2 PHE A 14 3.207 -4.338 -6.584 1.00 62.24 C ATOM 182 CE1 PHE A 14 4.344 -4.883 -9.039 1.00 21.33 C ATOM 183 CE2 PHE A 14 2.419 -4.363 -7.720 1.00 24.04 C ATOM 184 CZ PHE A 14 2.989 -4.635 -8.948 1.00 54.34 C ATOM 0 H PHE A 14 6.519 -4.772 -3.224 1.00 64.52 H new ATOM 0 HA PHE A 14 4.232 -5.996 -4.359 1.00 12.12 H new ATOM 0 HB2 PHE A 14 5.156 -3.687 -4.829 1.00 1.20 H new ATOM 0 HB3 PHE A 14 6.465 -4.439 -5.718 1.00 1.20 H new ATOM 0 HD1 PHE A 14 6.187 -5.053 -7.976 1.00 10.52 H new ATOM 0 HD2 PHE A 14 2.757 -4.123 -5.626 1.00 62.24 H new ATOM 0 HE1 PHE A 14 4.792 -5.096 -9.998 1.00 21.33 H new ATOM 0 HE2 PHE A 14 1.359 -4.170 -7.647 1.00 24.04 H new ATOM 0 HZ PHE A 14 2.375 -4.654 -9.836 1.00 54.34 H new ATOM 194 N ALA A 15 7.105 -7.353 -5.024 1.00 54.33 N ATOM 195 CA ALA A 15 7.760 -8.485 -5.666 1.00 72.53 C ATOM 196 C ALA A 15 6.994 -9.779 -5.411 1.00 63.41 C ATOM 197 O ALA A 15 7.016 -10.698 -6.231 1.00 5.01 O ATOM 198 CB ALA A 15 9.194 -8.613 -5.175 1.00 63.04 C ATOM 0 H ALA A 15 7.688 -6.853 -4.353 1.00 54.33 H new ATOM 0 HA ALA A 15 7.770 -8.305 -6.741 1.00 72.53 H new ATOM 0 HB1 ALA A 15 9.671 -9.463 -5.663 1.00 63.04 H new ATOM 0 HB2 ALA A 15 9.743 -7.702 -5.414 1.00 63.04 H new ATOM 0 HB3 ALA A 15 9.197 -8.766 -4.096 1.00 63.04 H new ATOM 204 N CYS A 16 6.318 -9.846 -4.269 1.00 50.23 N ATOM 205 CA CYS A 16 5.546 -11.028 -3.905 1.00 1.42 C ATOM 206 C CYS A 16 4.476 -11.322 -4.952 1.00 34.44 C ATOM 207 O CYS A 16 4.197 -12.481 -5.262 1.00 21.12 O ATOM 208 CB CYS A 16 4.895 -10.834 -2.534 1.00 32.31 C ATOM 209 SG CYS A 16 5.496 -11.985 -1.256 1.00 70.21 S ATOM 0 H CYS A 16 6.289 -9.095 -3.579 1.00 50.23 H new ATOM 0 HA CYS A 16 6.227 -11.878 -3.859 1.00 1.42 H new ATOM 0 HB2 CYS A 16 5.074 -9.812 -2.200 1.00 32.31 H new ATOM 0 HB3 CYS A 16 3.816 -10.952 -2.636 1.00 32.31 H new ATOM 214 N CYS A 17 3.879 -10.266 -5.493 1.00 52.11 N ATOM 215 CA CYS A 17 2.839 -10.409 -6.505 1.00 20.41 C ATOM 216 C CYS A 17 3.349 -11.210 -7.699 1.00 63.15 C ATOM 217 O CYS A 17 2.740 -12.201 -8.101 1.00 23.21 O ATOM 218 CB CYS A 17 2.356 -9.034 -6.968 1.00 55.30 C ATOM 219 SG CYS A 17 0.757 -8.528 -6.255 1.00 22.42 S ATOM 0 H CYS A 17 4.098 -9.300 -5.247 1.00 52.11 H new ATOM 0 HA CYS A 17 2.004 -10.948 -6.058 1.00 20.41 H new ATOM 0 HB2 CYS A 17 3.109 -8.290 -6.708 1.00 55.30 H new ATOM 0 HB3 CYS A 17 2.272 -9.037 -8.055 1.00 55.30 H new HETATM 224 N NH2 A 18 4.471 -10.773 -8.262 1.00 51.44 N TER 227 NH2 A 18